2W1U | pdb_00002w1u

A family 32 carbohydrate-binding module, from the Mu toxin produced by Clostridium perfringens, in complex with beta-D-glcNAc-beta(1,3) galNAc


X-RAY DIFFRACTION

Crystallization

Crystal Properties
Matthews coefficientSolvent content
2.1341.85

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 91.17α = 90
b = 91.17β = 90
c = 132.607γ = 120
Symmetry
Space GroupP 31 2 1

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray113.15 MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1ROTATING ANODE

Data Collection

Overall
ID #Resolution (High)Resolution (Low)Percent Possible (Observed)R Merge I (Observed)Net I Over Average Sigma (I)RedundancyNumber Reflections (All)Number Reflections (Observed)Observed Criterion Sigma (F)Observed Criterion Sigma (I)B (Isotropic) From Wilson Plot
1219.8998.60.110.46.97430092

Refinement

Statistics
Diffraction IDStructure Solution MethodCross Validation methodStarting modelResolution (High)Resolution (Low)Number Reflections (Observed)Number Reflections (R-Free)Percent Reflections (Observed)R-Factor (Observed)R-Work (Depositor)R-Work (DCC)R-Free (Depositor)R-Free Selection DetailsMean Isotropic B
X-RAY DIFFRACTIONOTHERTHROUGHOUTNONE22040848216098.560.171430.169150.170.2133RANDOM19.43
Temperature Factor Modeling
Anisotropic B[1][1]Anisotropic B[1][2]Anisotropic B[1][3]Anisotropic B[2][2]Anisotropic B[2][3]Anisotropic B[3][3]
-0.13-0.07-0.130.2
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg40.522
r_dihedral_angle_3_deg13.094
r_dihedral_angle_4_deg7.761
r_dihedral_angle_1_deg7.054
r_scangle_it3.114
r_scbond_it2.137
r_angle_refined_deg1.508
r_mcangle_it1.425
r_mcbond_it0.938
r_nbtor_refined0.306
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg40.522
r_dihedral_angle_3_deg13.094
r_dihedral_angle_4_deg7.761
r_dihedral_angle_1_deg7.054
r_scangle_it3.114
r_scbond_it2.137
r_angle_refined_deg1.508
r_mcangle_it1.425
r_mcbond_it0.938
r_nbtor_refined0.306
r_symmetry_hbond_refined0.258
r_symmetry_vdw_refined0.24
r_nbd_refined0.194
r_xyhbond_nbd_refined0.155
r_chiral_restr0.111
r_bond_refined_d0.015
r_gen_planes_refined0.006
r_bond_other_d
r_angle_other_deg
r_gen_planes_other
r_nbd_other
r_nbtor_other
r_xyhbond_nbd_other
r_metal_ion_refined
r_metal_ion_other
r_symmetry_vdw_other
r_symmetry_hbond_other
r_symmetry_metal_ion_refined
r_symmetry_metal_ion_other
r_mcbond_other
r_mcangle_other
r_scbond_other
r_scangle_other
r_long_range_B_refined
r_long_range_B_other
r_rigid_bond_restr
r_sphericity_free
r_sphericity_bonded
Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen AtomsNumber
Protein Atoms4498
Nucleic Acid Atoms
Solvent Atoms701
Heterogen Atoms132

Software

Software
Software NamePurpose
REFMACrefinement